Thank you, David!
And normally gamma_ln=5.0 (more virtual collisions) is better for the
equilibration of the flexible systems (to damp the dynamics of loops )
while gamma_ln=2.0 is for the subsequent production run, doesn't it ?
ср, 3 июл. 2019 г. в 15:54, David A Case <david.case.rutgers.edu>:
>
> On Wed, Jul 03, 2019, James Starlight wrote:
>
> >I am only wondering about selection of the tautp with ntt=3
> >(langevin's dynamics), while using gamma_ln=1.0 for the production
> >runs.
>
> As you surmise, tautp is ignored when ntt=3.
>
> ....dac
>
>
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Received on Wed Jul 03 2019 - 07:00:04 PDT
